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Structure

4-(9H-carbozol-9-yl)phenylboronic acid

CAS
419536-33-7
Catalog Number
ACM419536337-1
Category
Boronic Acids
Molecular Weight
287.1g/mol
Molecular Formula
C18H14BNO2

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Specification

IUPAC Name
(4-carbazol-9-ylphenyl)boronic acid
Canonical SMILES
B(C1=CC=C(C=C1)N2C3=CC=CC=C3C4=CC=CC=C42)(O)O
InChI
InChI=1S/C18H14BNO2/c21-19(22)13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-12,21-22H
InChI Key
JGAVTCVHDMOQTJ-UHFFFAOYSA-N
Complexity
361
Covalently-Bonded Unit Count
1
Exact Mass
287.111759g/mol
Formal Charge
0
H-Bond Acceptor
2
H-Bond Donor
2
Heavy Atom Count
22
Monoisotopic Mass
287.111759g/mol
Rotatable Bond Count
2
What is the molecular formula of the compound?

The molecular formula is C18H14BNO2.

What is the molecular weight of the compound?

The molecular weight is 287.1 g/mol.

What is the IUPAC name of the compound?

The IUPAC name is (4-carbazol-9-ylphenyl)boronic acid.

What is the InChI of the compound?

The InChI is InChI=1S/C18H14BNO2/c21-19(22)13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-12,21-22H.

What is the InChIKey of the compound?

The InChIKey is JGAVTCVHDMOQTJ-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES is B(C1=CC=C(C=C1)N2C3=CC=CC=C3C4=CC=CC=C42)(O)O.

What is the CAS number of the compound?

The CAS number is 419536-33-7.

What is the European Community (EC) Number of the compound?

The European Community (EC) Number is 808-009-9.

What is the DSSTox Substance ID of the compound?

The DSSTox Substance ID is DTXSID50630816.

Is the compound canonicalized?

Yes, the compound is canonicalized.

Upstream Synthesis Route 1

  • 57102-42-8
  • 419536-33-7

Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 33, p. 6693 - 6704

Upstream Synthesis Route 2

  • 121-43-7
  • 57102-42-8
  • 419536-33-7

Reference: [1] Chemical Communications, 2013, vol. 49, # 34, p. 3597 - 3599

Downstream Synthesis Route 1

  • 419536-33-7
  • 76-09-5
  • 785051-54-9

Reference: [1] Journal of Materials Chemistry C, 2018, vol. 6, # 32, p. 8733 - 8737

Downstream Synthesis Route 2

  • 419536-33-7
  • 54446-36-5
  • 331980-55-3

Reference: [1]Patent: WO2007/125934,2007,A1 .Location in patent: Page/Page column 198-199

* For details of the synthesis route, please refer to the original source to ensure accuracy.

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